|Two-state model parameters for the used molecules|
1Hab has been calculated based on the Koopmans' theorem and DFT/B3LYP method.
2Hab has been calculated based on the SA/CASSCF method.
3Calculations have been done based on CASSCF method.
Rahimi and Nejad
Rahimi and Nejad Nanoscale Research Letters 2012 7:274 doi:10.1186/1556-276X-7-274